1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea

C13H13ClFN3O2S — CID 97248846

IUPAC1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea
SMILESCc1cnc(NC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C13H13ClFN3O2S/c1-7-5-17-13(21-7)18-12(20)16-6-11(19)8-2-3-9(14)10(15)4-8/h2-5,11,19H,6H2,1H3,(H2,16,17,18,20)/t11-/m0/s1
InChIKeyMIUNFGWGOAEUMW-NSHDSACASA-N
MW329.78 g/mol
LogP3.10
Rot. Bonds4

About 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea

1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea (PubChem CID 97248846) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea
PubChem CID97248846
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC Name1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea
SMILESCc1cnc(NC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C13H13ClFN3O2S/c1-7-5-17-13(21-7)18-12(20)16-6-11(19)8-2-3-9(14)10(15)4-8/h2-5,11,19H,6H2,1H3,(H2,16,17,18,20)/t11-/m0/s1
InChIKeyMIUNFGWGOAEUMW-NSHDSACASA-N
XLogP3.10
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea (CID 97248846) is 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea is Cc1cnc(NC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)s1.
What is the InChIKey of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is MIUNFGWGOAEUMW-NSHDSACASA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c1-7-5-17-13(21-7)18-12(20)16-6-11(19)8-2-3-9(14)10(15)4-8/h2-5,11,19H,6H2,1H3,(H2,16,17,18,20)/t11-/m0/s1.
What are the key properties of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea?
1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 329.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 97248846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).